1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride

C13H20BrClN2O3S — CID 119979931

IUPAC1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2cc(Br)ccc2OC)CC1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-15-11-5-7-16(8-6-11)20(17,18)13-9-10(14)3-4-12(13)19-2;/h3-4,9,11,15H,5-8H2,1-2H3;1H
InChIKeyWICMKGLBSJUWOC-UHFFFAOYSA-N
MW399.74 g/mol
LogP2.25
Rot. Bonds4

About 1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride

1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride (PubChem CID 119979931) has the molecular formula C13H20BrClN2O3S and a molecular weight of 399.74 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
PubChem CID119979931
Molecular FormulaC13H20BrClN2O3S
Molecular Weight399.74 g/mol
Exact Mass398.01
IUPAC Name1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2cc(Br)ccc2OC)CC1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-15-11-5-7-16(8-6-11)20(17,18)13-9-10(14)3-4-12(13)19-2;/h3-4,9,11,15H,5-8H2,1-2H3;1H
InChIKeyWICMKGLBSJUWOC-UHFFFAOYSA-N
XLogP2.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.74
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718293
[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963757
1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977607
1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 16645322
1-(5-bromo-2-methoxyphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922390
1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980054
(2R,6R)-4-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]-2,6-dimethylmorpholine
CID 51728032
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980200
3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875095
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
CID 65449942
2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727155

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride (CID 119979931) is 1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride is CNC1CCN(S(=O)(=O)c2cc(Br)ccc2OC)CC1.Cl.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
The InChIKey is WICMKGLBSJUWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S.ClH/c1-15-11-5-7-16(8-6-11)20(17,18)13-9-10(14)3-4-12(13)19-2;/h3-4,9,11,15H,5-8H2,1-2H3;1H.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride has a molecular weight of 399.74 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 119979931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).